manganese(2+);5,10,15-tris[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-20-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-22,24-diide

C60H65F3MnN8O4+4 — CID 58503636

IUPACmanganese(2+);5,10,15-tris[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-20-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-22,24-diide
SMILESCCOCCC[n+]1cccc(-c2c3nc(c(-c4ccc[n+](CCCOCC)c4)c4ccc([n-]4)c(-c4ccc[n+](CCCOCC(F)(F)F)c4)c4nc(c(-c5ccc[n+](CCCOCC)c5)c5ccc2[n-]5)C=C4)C=C3)c1.[Mn+2]
InChIInChI=1S/C60H65F3N8O4.Mn/c1-4-72-35-11-31-68-27-7-15-44(39-68)56-48-19-21-50(64-48)57(45-16-8-28-69(40-45)32-12-36-73-5-2)52-23-25-54(66-52)59(47-18-10-30-71(42-47)34-14-38-75-43-60(61,62)63)55-26-24-53(67-55)58(51-22-20-49(56)65-51)46-17-9-29-70(41-46)33-13-37-74-6-3;/h7-10,15-30,39-42H,4-6,11-14,31-38,43H2,1-3H3;/q2*+2/b56-48-,56-49-,57-50-,57-52-,58-51-,58-53-,59-54-,59-55-;
InChIKeyKTRGOEPIBQTYTE-JRSALZNFSA-N
MW1074.16 g/mol
LogP9.98
Rot. Bonds24

About manganese(2+);5,10,15-tris[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-20-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-22,24-diide

manganese(2+);5,10,15-tris[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-20-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-22,24-diide (PubChem CID 58503636) has the molecular formula C60H65F3MnN8O4+4 and a molecular weight of 1074.16 g/mol. Its IUPAC name is manganese(2+);5,10,15-tris[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-20-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-22,24-diide.

Molecular Properties

Compound Namemanganese(2+);5,10,15-tris[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-20-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-22,24-diide
PubChem CID58503636
Molecular FormulaC60H65F3MnN8O4+4
Molecular Weight1074.16 g/mol
Exact Mass1073.44
IUPAC Namemanganese(2+);5,10,15-tris[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-20-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-22,24-diide
SMILESCCOCCC[n+]1cccc(-c2c3nc(c(-c4ccc[n+](CCCOCC)c4)c4ccc([n-]4)c(-c4ccc[n+](CCCOCC(F)(F)F)c4)c4nc(c(-c5ccc[n+](CCCOCC)c5)c5ccc2[n-]5)C=C4)C=C3)c1.[Mn+2]
InChIInChI=1S/C60H65F3N8O4.Mn/c1-4-72-35-11-31-68-27-7-15-44(39-68)56-48-19-21-50(64-48)57(45-16-8-28-69(40-45)32-12-36-73-5-2)52-23-25-54(66-52)59(47-18-10-30-71(42-47)34-14-38-75-43-60(61,62)63)55-26-24-53(67-55)58(51-22-20-49(56)65-51)46-17-9-29-70(41-46)33-13-37-74-6-3;/h7-10,15-30,39-42H,4-6,11-14,31-38,43H2,1-3H3;/q2*+2/b56-48-,56-49-,57-50-,57-52-,58-51-,58-53-,59-54-,59-55-;
InChIKeyKTRGOEPIBQTYTE-JRSALZNFSA-N
XLogP9.98
TPSA106.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001074.16
LogP ≤ 59.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze manganese(2+);5,10,15-tris[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-20-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-22,24-diide with MolForge

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Related Compounds

tetrakis(N-methyl-4-pyridiniumyl)porphine manganese(III) complex
CID 5486195
ZINC;5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methylpyridin-4-ylidene)porphyrin-22-ide
CID 5489106
Bmx-001
CID 91826280
Zinc tetra(4-N-methylpyridyl)porphine
CID 4547397
Manganese meso-tetra-(4-methyl-4-pyridinium)porphyrin
CID 49765035
Ni(ii) meso-tetra (4-pyridyl) porphine
CID 4129663
ZINC;5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(1-methyl-4-pyridinylidene)porphyrin-22-ide;tetrachloride
CID 17749161
Gold-tetramethylpyridiumylporphyrin
CID 5743153
Co(III) meso-Tetra (N-methyl-4-pyridyl) porphine pentachloride
CID 156593647
meso-Tetra (4-pyridyl) porphine-Ni(II)
CID 166593494
Copper 5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)porphyrin-22,24-diide
CID 15378825
Tetrakis(N-methyl-4-pyridinium)yl-porphine iron(III) complex
CID 151645

Frequently Asked Questions

What is the IUPAC name of manganese(2+);5,10,15-tris[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-20-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-22,24-diide?
The IUPAC name of manganese(2+);5,10,15-tris[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-20-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-22,24-diide (CID 58503636) is manganese(2+);5,10,15-tris[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-20-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-22,24-diide.
What is the SMILES notation for manganese(2+);5,10,15-tris[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-20-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-22,24-diide?
The canonical SMILES for manganese(2+);5,10,15-tris[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-20-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-22,24-diide is CCOCCC[n+]1cccc(-c2c3nc(c(-c4ccc[n+](CCCOCC)c4)c4ccc([n-]4)c(-c4ccc[n+](CCCOCC(F)(F)F)c4)c4nc(c(-c5ccc[n+](CCCOCC)c5)c5ccc2[n-]5)C=C4)C=C3)c1.[Mn+2].
What is the InChIKey of manganese(2+);5,10,15-tris[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-20-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-22,24-diide?
The InChIKey is KTRGOEPIBQTYTE-JRSALZNFSA-N. The full InChI is InChI=1S/C60H65F3N8O4.Mn/c1-4-72-35-11-31-68-27-7-15-44(39-68)56-48-19-21-50(64-48)57(45-16-8-28-69(40-45)32-12-36-73-5-2)52-23-25-54(66-52)59(47-18-10-30-71(42-47)34-14-38-75-43-60(61,62)63)55-26-24-53(67-55)58(51-22-20-49(56)65-51)46-17-9-29-70(41-46)33-13-37-74-6-3;/h7-10,15-30,39-42H,4-6,11-14,31-38,43H2,1-3H3;/q2*+2/b56-48-,56-49-,57-50-,57-52-,58-51-,58-53-,59-54-,59-55-;.
What are the key properties of manganese(2+);5,10,15-tris[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-20-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-22,24-diide?
manganese(2+);5,10,15-tris[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-20-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-22,24-diide has a molecular weight of 1074.16 g/mol, XLogP of 9.98, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for manganese(2+);5,10,15-tris[1-(3-ethoxypropyl)pyridin-1-ium-3-yl]-20-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-1-ium-3-yl]porphyrin-22,24-diide is sourced from PubChem (CID 58503636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).